4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide

C20H21N3O5 — CID 41264640

IUPAC4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-28-18-10-9-15(12-17(18)23(26)27)20(25)21-13-19(24)22-11-5-8-16(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,25)/t16-/m1/s1
InChIKeySJOFZOGCSHPILF-MRXNPFEDSA-N
MW383.40 g/mol
LogP2.70
Rot. Bonds6

About 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide

4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide (PubChem CID 41264640) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
PubChem CID41264640
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-28-18-10-9-15(12-17(18)23(26)27)20(25)21-13-19(24)22-11-5-8-16(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,25)/t16-/m1/s1
InChIKeySJOFZOGCSHPILF-MRXNPFEDSA-N
XLogP2.70
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264601
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
3,5-dimethoxy-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264676
3,5-dimethoxy-N-[2-oxo-2-[(2S)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264677
2-methoxy-N-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]benzamide
CID 42932893
3,5-dimethyl-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264652
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
4-fluoro-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 51325119
(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94616465
[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598
2-(5-acetyl-2-methoxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 42932877

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide (CID 41264640) is 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide?
The InChIKey is SJOFZOGCSHPILF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-28-18-10-9-15(12-17(18)23(26)27)20(25)21-13-19(24)22-11-5-8-16(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,25)/t16-/m1/s1.
What are the key properties of 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide?
4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide has a molecular weight of 383.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 41264640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).